Autobuild qp_edit.ml

ocaml/Input.ml

@@ -2,15 +2,10 @@ open Qputils;;
 open Qptypes;;
 open Core.Std;;
 
-
 include Input_ao_basis;;
-include Input_bielec_integrals;;
 include Input_bitmasks;;
-include Input_cisd_sc2_selected;;
 include Input_determinants;;
 include Input_electrons;;
-include Input_full_ci;;
-include Input_hartree_fock;;
 include Input_mo_basis;;
 include Input_nuclei;;
-
+include Input_auto_generated;;

scripts/ezfio_interface/ei_handler.py

@@ -5,7 +5,7 @@ Welcom the ei_handler.
 We will create all the ezfio related stuff from a EZFIO.cfg file.
 
 Usage:
-    ei_handler.py [--path] [--irpf90] [--ezfio_config] [--ocaml] [--ezfio_default]
+    ei_handler.py [--path] [--irpf90] [--ezfio_config] [--ocaml] [--ezfio_default] [--global]
 
 By default all the option are executed.
 
@@ -23,6 +23,8 @@ Options:
     --ezfio_default    Create the `${module_lower}_ezfio_interface_default` in
                              `${QPACKAGE_ROOT}/data/ezfio_defaults` needed by
                              the ocaml
+    --global           Create all the stuff who need all the EZFIO.cfg
+
 Format specification :
     [provider_name]  | the name of the provider in irp.f90
     doc:{str}        | Is the doc
@@ -93,7 +95,6 @@ def get_type_dict():
     from os import listdir
 
     qpackage_root = os.environ['QPACKAGE_ROOT']
-
     fancy_type_pickle = qpackage_root + "/scripts/ezfio_interface/fancy_type.p"
 
     if fancy_type_pickle in listdir(os.getcwd()):
@@ -145,7 +146,9 @@ def get_type_dict():
         b = r.find('let untouched = "')
         e = r.find(';;', b)
 
-        l_un = [i for i in r[b:e].splitlines() if i.strip().startswith("module")]
+        l_un = [
+            i for i in r[
+                b:e].splitlines() if i.strip().startswith("module")]
 
     # ~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~#~ #
     # q p _ t y p e s _ g e n e r a t e #
@@ -294,7 +297,6 @@ def create_ezfio_provider(dict_ezfio_cfg):
     return [code, ...]
     """
     from ezfio_generate_provider import EZFIO_Provider
-
     dict_code_provider = dict()
 
     ez_p = EZFIO_Provider()
@@ -600,6 +602,93 @@ def save_ocaml_input(module_lower, str_ocaml_input):
             f.write(str_ocaml_input)
 
 
+def create_ocaml_input_global():
+    """
+    Check for all the EZFIO.cfg get the module lower
+    then create incule {module_lower}.ml
+    """
+
+    # ~#~#~#~# #
+    #  I n i t #
+    # ~#~#~#~# #
+
+    from os import listdir
+    from os.path import isdir, join, exists
+
+    mypath = "{0}/src".format(os.environ['QPACKAGE_ROOT'])
+
+    onlyfodler = [f for f in listdir(mypath) if isdir(join(mypath, f))]
+
+    l_module_lower = [f.lower() for f in onlyfodler
+                      if exists("{0}/{1}/EZFIO.cfg".format(mypath, f))]
+
+    # ~#~#~#~#~#~#~#~# #
+    #  C r e a t i o n #
+    # ~#~#~#~#~#~#~#~# #
+
+    from ezfio_generate_ocaml import EZFIO_ocaml
+
+    qpackage_root = os.environ['QPACKAGE_ROOT']
+    path = qpackage_root + "/scripts/ezfio_interface/qp_edit_template"
+
+    with open(path, "r") as f:
+        template_raw = f.read()
+
+    e = EZFIO_ocaml(l_module_lower=l_module_lower)
+
+    template = template_raw.format(keywords=e.create_qp_keywords(),
+                                   keywords_to_string=e.create_qp_keywords_to_string(),
+                                   section_to_rst=e.create_qp_section_to_rst(),
+                                   write=e.create_qp_write(),
+                                   tasks=e.create_qp_tasks())
+
+    input_auto = e.create_input_auto_generated()
+
+    return (template, input_auto)
+
+
+def save_ocaml_input_auto(str_ocaml_input_global):
+    """
+    Write the str_ocaml_input in
+    $QPACKAGE_ROOT/ocaml/Input_auto_generated.ml
+    """
+
+    path = "{0}/ocaml/Input_auto_generated.ml".format(os.environ['QPACKAGE_ROOT'])
+
+    try:
+        f = open(path, "r")
+    except IOError:
+        old_output = ""
+    else:
+        old_output = f.read()
+        f.close()
+
+    if str_ocaml_input_global != old_output:
+        with open(path, "w+") as f:
+            f.write(str_ocaml_input_global)
+
+
+def save_ocaml_qp_edit(str_ocaml_qp_edit):
+    """
+    Write the str_ocaml_qp_edit in
+    $QPACKAGE_ROOT/ocaml/qp_edit.ml
+    """
+
+    path = "{0}/ocaml/qp_edit.ml".format(os.environ['QPACKAGE_ROOT'])
+
+    try:
+        f = open(path, "r")
+    except IOError:
+        old_output = ""
+    else:
+        old_output = f.read()
+        f.close()
+
+    if str_ocaml_qp_edit != old_output:
+        with open(path, "w+") as f:
+            f.write(str_ocaml_qp_edit)
+
+
 if __name__ == "__main__":
     arguments = docopt(__doc__)
 
@@ -608,6 +697,7 @@ if __name__ == "__main__":
     # _|_ | | |  |_
     #
 
+    if not arguments["--global"]:
         if not arguments["--path"]:
             config_file_path = "EZFIO.cfg"
             if "EZFIO.cfg" not in os.listdir(os.getcwd()):
@@ -644,7 +734,7 @@ if __name__ == "__main__":
                                    "--ezfio_config",
                                    "--ocaml",
                                    "--ezfio_default",
-                                   ]]):
+                                   "--global"]]):
         # User changer somme argument, do what he want
         do_all = False
     else:
@@ -670,13 +760,22 @@ if __name__ == "__main__":
     # ~#~#~#~#~#~#
     # O c a m l #
     # ~#~#~#~#~#~#
-
+    if do_all or arguments["--ocaml"]:
         str_ocaml_input = create_ocaml_input(dict_ezfio_cfg, module_lower)
         save_ocaml_input(module_lower, str_ocaml_input)
 
     # ~#~#~#~#~#~#~#~#~#~#~#~#~ #
     # e z f i o _ d e f a u l t #
     # ~#~#~#~#~#~#~#~#~#~#~#~#~ #
-
+    if do_all or arguments["--ezfio_default"]:
         str_ezfio_default = create_ezfio_default(dict_ezfio_cfg)
         save_ezfio_default(module_lower, str_ezfio_default)
+
+    # ~#~#~#~#~#~#~#~#~#~#~#~#~ #
+    # e z f i o _ d e f a u l t #
+    # ~#~#~#~#~#~#~#~#~#~#~#~#~ #
+
+    if do_all or arguments["--global"]:
+        str_ocaml_qp_edit, str_ocaml_input_auto = create_ocaml_input_global()
+        save_ocaml_input_auto(str_ocaml_input_auto)
+        save_ocaml_qp_edit(str_ocaml_qp_edit)

scripts/ezfio_interface/ezfio_generate_ocaml.py

@@ -1,6 +1,7 @@
 #!/usr/bin/env python
 
 import sys
+import os
 
 # If type in **kwargs
 from ei_handler import Type
@@ -227,7 +228,8 @@ class EZFIO_ocaml(object):
                       "let write{ "]
         l_template += ["           {0};".format(p) for p in self.l_ezfio_name]
         l_template += ["         } ="]
-        l_template += ["  write_{0:<30} {0};".format(p) for p in self.l_ezfio_name]
+        l_template += ["  write_{0:<30} {0};".format(p)
+                       for p in self.l_ezfio_name]
         l_template += [";;"]
 
         # ~#~#~#~#~#~ #
@@ -324,3 +326,158 @@ class EZFIO_ocaml(object):
         # R e t u r n #
         # ~#~#~#~#~#~ #
         return "\n   ".join(l_template)
+
+    def create_input_auto_generated(self):
+        """
+        Generate the include of all the Input_module.lower template
+        """
+
+        # ~#~#~#~#~#~#~#~ #
+        # C h e c k i n g #
+        # ~#~#~#~#~#~#~#~ #
+
+        self.check_if_init(["l_module_lower"],
+                           sys._getframe().f_code.co_name)
+
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+        # C r e a t e _ t e m pl a t e #
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+
+        l_template = ['open Qputils;;',
+                      'open Qptypes;;',
+                      'open Core.Std;;',
+                      '']
+
+        for m in self.l_module_lower:
+            l_template += ["include Input_{0}".format(m)]
+
+        # ~#~#~#~#~#~ #
+        # R e t u r n #
+        # ~#~#~#~#~#~ #
+
+        return "\n".join(l_template)
+
+    def create_qp_keywords(self):
+        """
+        Generate keywords template
+        """
+
+        # ~#~#~#~#~#~#~#~ #
+        # C h e c k i n g #
+        # ~#~#~#~#~#~#~#~ #
+
+        self.check_if_init(["l_module_lower"],
+                           sys._getframe().f_code.co_name)
+
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+        # C r e a t e _ t e m pl a t e #
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+
+        l_template = ["| {0}".format(m.capitalize())
+                      for m in self.l_module_lower]
+
+        # ~#~#~#~#~#~ #
+        # R e t u r n #
+        # ~#~#~#~#~#~ #
+
+        return "\n".join(l_template)
+
+    def create_qp_keywords_to_string(self):
+        """
+        Generate keywords to string template
+        """
+
+        # ~#~#~#~#~#~#~#~ #
+        # C h e c k i n g #
+        # ~#~#~#~#~#~#~#~ #
+
+        self.check_if_init(["l_module_lower"],
+                           sys._getframe().f_code.co_name)
+
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+        # C r e a t e _ t e m pl a t e #
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+
+        l_template = ['| {0} -> "{0}"'.format(m.capitalize())
+                      for m in self.l_module_lower]
+
+        # ~#~#~#~#~#~ #
+        # R e t u r n #
+        # ~#~#~#~#~#~ #
+
+        return "\n".join(l_template)
+
+    def create_qp_section_to_rst(self):
+        """
+        Generate section to rst
+        """
+        # ~#~#~#~#~#~#~#~ #
+        # C h e c k i n g #
+        # ~#~#~#~#~#~#~#~ #
+
+        self.check_if_init(["l_module_lower"],
+                           sys._getframe().f_code.co_name)
+
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+        # C r e a t e _ t e m pl a t e #
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+
+        l_template = []
+        for m in self.l_module_lower:
+            m_cap = m.capitalize()
+            l_template += ["         | {0} ->".format(m_cap),
+                           "           f {0}.(read, to_rst)".format(m_cap)]
+
+        # ~#~#~#~#~#~ #
+        # R e t u r n #
+        # ~#~#~#~#~#~ #
+
+        return "\n".join(l_template)
+
+    def create_qp_write(self):
+        """
+        Generate write
+        """
+        # ~#~#~#~#~#~#~#~ #
+        # C h e c k i n g #
+        # ~#~#~#~#~#~#~#~ #
+
+        self.check_if_init(["l_module_lower"],
+                           sys._getframe().f_code.co_name)
+
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+        # C r e a t e _ t e m pl a t e #
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+
+        str_ = "        | {0} -> write {0}.(of_rst, write) s"
+        l_template = [str_.format(m.capitalize()) for m in self.l_module_lower]
+
+        # ~#~#~#~#~#~ #
+        # R e t u r n #
+        # ~#~#~#~#~#~ #
+
+        return "\n".join(l_template)
+
+    def create_qp_tasks(self):
+        """
+        Generate taks
+        """
+        # ~#~#~#~#~#~#~#~ #
+        # C h e c k i n g #
+        # ~#~#~#~#~#~#~#~ #
+
+        self.check_if_init(["l_module_lower"],
+                           sys._getframe().f_code.co_name)
+
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+        # C r e a t e _ t e m pl a t e #
+        # ~#~#~#~#~#~#~#~#~#~#~#~#~#~# #
+
+        l_template = ["      {0} ; ".format(m.capitalize())
+                      for m in self.l_module_lower]
+
+        # ~#~#~#~#~#~ #
+        # R e t u r n #
+        # ~#~#~#~#~#~ #
+
+        return "\n".join(l_template)

scripts/ezfio_interface/qp_edit_template

@@ -11,27 +11,21 @@ open Core.Std;;
 (** Keywords used to define input sections *)
 type keyword = 
 | Ao_basis
-| Bielec_integrals
-| Cisd_sc2_selected
 | Determinants
 | Electrons
-| Full_ci
-| Hartree_fock
 | Mo_basis
 | Nuclei
+{keywords}
 ;;
 
 
 let keyword_to_string = function
 | Ao_basis          -> "AO basis"
-| Bielec_integrals  -> "Two electron integrals"
-| Cisd_sc2_selected -> "CISD (SC)^2"
 | Determinants      -> "Determinants"
 | Electrons         -> "Electrons"
-| Full_ci           -> "Selected Full-CI"
-| Hartree_fock      -> "Hartree-Fock"
 | Mo_basis          -> "MO basis"
 | Nuclei            -> "Molecule"
+{keywords_to_string}
 ;;
 
 
@@ -70,24 +64,17 @@ let get s =
       begin
          let open Input in
          match s with
-         | Full_ci ->
-           f Full_ci.(read, to_rst)
-         | Hartree_fock ->
-           f Hartree_fock.(read, to_rst)
          | Mo_basis ->
            f Mo_basis.(read, to_rst)
          | Electrons ->
            f Electrons.(read, to_rst)
-         | Cisd_sc2_selected -> 
-           f Cisd_sc2_selected.(read, to_rst)
          | Nuclei ->
            f Nuclei.(read, to_rst)
          | Ao_basis ->
            f Ao_basis.(read, to_rst)
-         | Bielec_integrals -> 
-           f Bielec_integrals.(read, to_rst)
          | Determinants ->
            f Determinants.(read, to_rst)
+{section_to_rst}
       end
     with
     | Sys_error msg -> (Printf.eprintf "Info: %s\n%!" msg ; "")
@@ -125,11 +112,8 @@ let set str s =
       in
       let open Input in
         match s with
-        | Hartree_fock     -> write Hartree_fock.(of_rst, write) s
+{write}
-        | Full_ci          -> write Full_ci.(of_rst, write) s
         | Electrons        -> write Electrons.(of_rst, write) s
-        | Cisd_sc2_selected -> write Cisd_sc2_selected.(of_rst, write) s
-        | Bielec_integrals -> write Bielec_integrals.(of_rst, write) s
         | Determinants     -> write Determinants.(of_rst, write) s
         | Nuclei           -> write Nuclei.(of_rst, write) s
         | Ao_basis         -> () (* TODO *)
@@ -176,10 +160,7 @@ let run check_only ezfio_filename =
       Nuclei ;
       Ao_basis;
       Electrons ;
-      Bielec_integrals ;
+{tasks}
-      Hartree_fock ;
-      Cisd_sc2_selected ;
-      Full_ci ;
       Mo_basis;
       Determinants ;
   ]